GENERAL INFO

Title: 000066740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -965.709072922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7349 2.0666 -0.0005 5.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2466 -78.1275 -85.5029 3.0650 0.0028 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -965.709077998 Eh
Zero-point correction 0.130326 Eh
Thermal correction to Energy 0.141424 Eh
Thermal correction to Enthalpy 0.142369 Eh
Thermal correction to Gibbs Free Energy 0.093155 Eh
Sum of electronic and zero-point Energies -965.578752 Eh
Sum of electronic and thermal Energies -965.567654 Eh
Sum of electronic and thermal Enthalpies -965.566709 Eh
Sum of electronic and thermal Free Energies -965.615923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8172 -1.8670 -0.0005 5.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2166 -78.5388 -85.5031 5.0712 -0.0014 -0.0002

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